Sr2NdHS5
Alexandria ALEXAlex-ID: agm007133333 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_241_spg36
SrS H2S H2S5 NdS2
2024-06-24 11:59:57.272088
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007133333).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007133333
data_agm007133333
_cell_length_a 9.28711
_cell_length_b 9.28711
_cell_length_c 12.34911
_cell_angle_alpha 89.88545
_cell_angle_beta 89.88545
_cell_angle_gamma 153.91333
_cell_volume 468.34547
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1 Sr 0.22700 0.91168 0.92565 1.00000
Sr2 Sr 0.89837 0.24138 0.75397 1.00000
Sr3 Sr 0.91168 0.22700 0.42565 1.00000
Sr4 Sr 0.24138 0.89837 0.25397 1.00000
Nd1 Nd 0.22520 0.91229 0.58519 1.00000
Nd2 Nd 0.91229 0.22520 0.08519 1.00000
H1 H 0.47069 0.48549 0.62054 1.00000
H2 H 0.48549 0.47069 0.12054 1.00000
S1 S 0.75602 0.38257 0.08879 1.00000
S2 S 0.39097 0.74039 0.92607 1.00000
S3 S 0.16570 0.17238 0.66195 1.00000
S4 S 0.74099 0.41315 0.74751 1.00000
S5 S 0.93657 0.92577 0.51524 1.00000
S6 S 0.38257 0.75602 0.58879 1.00000
S7 S 0.74039 0.39097 0.42607 1.00000
S8 S 0.17238 0.16570 0.16195 1.00000
S9 S 0.41315 0.74099 0.24751 1.00000
S10 S 0.92577 0.93657 0.01524 1.00000
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